4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

C44H47N11O7 — CID 138706024

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C44H47N11O7/c1-5-54-33(21-29(52-54)24-13-14-24)48-39-37-26-20-32(61-4)27(35-22(2)53-62-23(35)3)19-30(26)47-38(37)50-40(51-39)42(58)46-18-9-7-6-8-17-45-28-12-10-11-25-36(28)44(60)55(43(25)59)31-15-16-34(56)49-41(31)57/h10-12,19-21,24,31,45H,5-9,13-18H2,1-4H3,(H,46,58)(H,49,56,57)(H2,47,48,50,51)
InChIKeySARABRPDROBMJB-UHFFFAOYSA-N
MW841.93 g/mol
LogP6.03
Rot. Bonds16

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 138706024) has the molecular formula C44H47N11O7 and a molecular weight of 841.93 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID138706024
Molecular FormulaC44H47N11O7
Molecular Weight841.93 g/mol
Exact Mass841.37
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C44H47N11O7/c1-5-54-33(21-29(52-54)24-13-14-24)48-39-37-26-20-32(61-4)27(35-22(2)53-62-23(35)3)19-30(26)47-38(37)50-40(51-39)42(58)46-18-9-7-6-8-17-45-28-12-10-11-25-36(28)44(60)55(43(25)59)31-15-16-34(56)49-41(31)57/h10-12,19-21,24,31,45H,5-9,13-18H2,1-4H3,(H,46,58)(H,49,56,57)(H2,47,48,50,51)
InChIKeySARABRPDROBMJB-UHFFFAOYSA-N
XLogP6.03
TPSA231.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.93
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide with MolForge

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Related Compounds

N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido(4,5-b)indol-4-amine
CID 118340554
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340684
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-3-propan-2-ylpyrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340720
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340729
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,5-dimethylpyrazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340760
2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
CID 118340829
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340843
4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 131698639

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 138706024) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.
What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is SARABRPDROBMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N11O7/c1-5-54-33(21-29(52-54)24-13-14-24)48-39-37-26-20-32(61-4)27(35-22(2)53-62-23(35)3)19-30(26)47-38(37)50-40(51-39)42(58)46-18-9-7-6-8-17-45-28-12-10-11-25-36(28)44(60)55(43(25)59)31-15-16-34(56)49-41(31)57/h10-12,19-21,24,31,45H,5-9,13-18H2,1-4H3,(H,46,58)(H,49,56,57)(H2,47,48,50,51).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 841.93 g/mol, XLogP of 6.03, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 138706024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).